8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol

C16H13FN2O2S — CID 91323321

IUPAC8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol
SMILESCOc1ccc2c3c(sc2c1O)Nc1cc(F)ccc1NC3
InChIInChI=1S/C16H13FN2O2S/c1-21-13-5-3-9-10-7-18-11-4-2-8(17)6-12(11)19-16(10)22-15(9)14(13)20/h2-6,18-20H,7H2,1H3
InChIKeyNUOWGJCOWNSMSO-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.42
Rot. Bonds1

About 8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol

8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol (PubChem CID 91323321) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol.

Molecular Properties

Compound Name8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol
PubChem CID91323321
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol
SMILESCOc1ccc2c3c(sc2c1O)Nc1cc(F)ccc1NC3
InChIInChI=1S/C16H13FN2O2S/c1-21-13-5-3-9-10-7-18-11-4-2-8(17)6-12(11)19-16(10)22-15(9)14(13)20/h2-6,18-20H,7H2,1H3
InChIKeyNUOWGJCOWNSMSO-UHFFFAOYSA-N
XLogP4.42
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol?
The IUPAC name of 8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol (CID 91323321) is 8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol.
What is the SMILES notation for 8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol?
The canonical SMILES for 8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol is COc1ccc2c3c(sc2c1O)Nc1cc(F)ccc1NC3.
What is the InChIKey of 8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol?
The InChIKey is NUOWGJCOWNSMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-21-13-5-3-9-10-7-18-11-4-2-8(17)6-12(11)19-16(10)22-15(9)14(13)20/h2-6,18-20H,7H2,1H3.
What are the key properties of 8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol?
8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol has a molecular weight of 316.36 g/mol, XLogP of 4.42, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-methoxy-11,12-dihydro-6H-[1]benzothiolo[3,2-c][1,5]benzodiazepin-4-ol is sourced from PubChem (CID 91323321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).